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3-[(4-Methylpiperazino)methyl]benzoic acid (4,5-dihydro-4-oxo-1H-pyrazolo[3,4-d]pyrimidine-1-yl)methyl ester structure
3-[(4-Methylpiperazino)methyl]benzoic acid (4,5-dihydro-4-oxo-1H-pyrazolo[3,4-d]pyrimidine-1-yl)methyl ester structure

3-[(4-Methylpiperazino)methyl]benzoic acid (4,5-dihydro-4-oxo-1H-pyrazolo[3,4-d]pyrimidine-1-yl)methyl ester

Iupac Name:6-(trifluoromethyl)-1H-quinolin-4-one
CAS No.:49713-51-1
Molecular Weight:213.159
Modify Date.:2022-03-15
1. Names and Identifiers
1.1 Name
3-[(4-Methylpiperazino)methyl]benzoic acid (4,5-dihydro-4-oxo-1H-pyrazolo[3,4-d]pyrimidine-1-yl)methyl ester
1.2 Synonyms

(4-oxo-2H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate 1-[[3-(4-Methyl-1-piperazinylmethyl)benzoyloxy]methyl]-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one CHEMBL316191

1.3 CAS No.
49713-51-1
1.4 CID
2775135
1.5 Molecular Formula
C8H14N2O3 (isomer)
1.6 Inchi
InChI=1S/C10H6F3NO/c11-10(12,13)6-1-2-8-7(5-6)9(15)3-4-14-8/h1-5H,(H,14,15)
1.7 InChkey
CEIVPELVRVTMJW-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC2=C(C=C1C(F)(F)F)C(=O)C=CN2
1.9 Isomers Smiles
C1=CC2=C(C=C1C(F)(F)F)C(=O)C=CN2
2. Properties
3.1 Density
1.335
3.1 Melting point
265 °C
3.1 Refractive index
1.509
3.1 Flash Point
103 °C
3.1 Precise Quality
213.040146
3.1 PSA
33.12000
3.1 logP
2.95920
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
26-36
4.1 Hazard Class
IRRITANT
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:213.159g/mol
  • Molecular Formula:C8H14N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:213.04014830
  • Monoisotopic Mass:213.04014830
  • Complexity:298
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:29.1
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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